2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine

C10H10N4O2S — CID 121334834

IUPAC2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6,11H2
InChIKeyLWAVZVMFYCIVOK-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.25
Rot. Bonds4

About 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine

2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine (PubChem CID 121334834) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
PubChem CID121334834
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6,11H2
InChIKeyLWAVZVMFYCIVOK-UHFFFAOYSA-N
XLogP2.25
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657018
4-chloro-3-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55249883
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
ethyl N-[2-nitro-4-(1,3-thiazol-2-ylmethylamino)phenyl]carbamate
CID 134489825
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
5-nitro-1-N-propyl-3-N-(1,3-thiazol-2-ylmethyl)benzene-1,3-diamine
CID 80807040
4-nitro-3-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113444433
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine (CID 121334834) is 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is LWAVZVMFYCIVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-8-2-1-7(5-9(8)14(15)16)13-6-10-12-3-4-17-10/h1-5,13H,6,11H2.
What are the key properties of 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine?
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 250.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 121334834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).